12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene

C21H22F3N5 — CID 10272376

IUPAC12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
SMILESCCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3C(F)(F)F)nnc1-2
InChIInChI=1S/C21H22F3N5/c1-2-17-15-11-12-28-19(14-9-5-6-10-16(14)21(22,23)24)25-26-20(28)18(15)29(27-17)13-7-3-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
InChIKeyDICDEJDXIQKUPO-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.06
Rot. Bonds3

About 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene

12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene (PubChem CID 10272376) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene.

Molecular Properties

Compound Name12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
PubChem CID10272376
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene
SMILESCCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3C(F)(F)F)nnc1-2
InChIInChI=1S/C21H22F3N5/c1-2-17-15-11-12-28-19(14-9-5-6-10-16(14)21(22,23)24)25-26-20(28)18(15)29(27-17)13-7-3-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3
InChIKeyDICDEJDXIQKUPO-UHFFFAOYSA-N
XLogP5.06
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
The IUPAC name of 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene (CID 10272376) is 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene.
What is the SMILES notation for 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
The canonical SMILES for 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene is CCc1nn(C2CCCC2)c2c1CCn1c(-c3ccccc3C(F)(F)F)nnc1-2.
What is the InChIKey of 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
The InChIKey is DICDEJDXIQKUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-2-17-15-11-12-28-19(14-9-5-6-10-16(14)21(22,23)24)25-26-20(28)18(15)29(27-17)13-7-3-4-8-13/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3.
What are the key properties of 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene?
12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene has a molecular weight of 401.44 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclopentyl-10-ethyl-5-[2-(trifluoromethyl)phenyl]-3,4,6,11,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,10-tetraene is sourced from PubChem (CID 10272376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).